2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid

C24H29FN2O4 — CID 130253300

IUPAC2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H29FN2O4/c1-30-21-8-9-22(25)23(16-21)26-13-10-20(11-14-26)31-19-6-4-17(5-7-19)27-12-2-3-18(27)15-24(28)29/h4-9,16,18,20H,2-3,10-15H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyOPHAPZIKCGUXLJ-GOSISDBHSA-N
MW428.50 g/mol
LogP4.33
Rot. Bonds7

About 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 130253300) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
PubChem CID130253300
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H29FN2O4/c1-30-21-8-9-22(25)23(16-21)26-13-10-20(11-14-26)31-19-6-4-17(5-7-19)27-12-2-3-18(27)15-24(28)29/h4-9,16,18,20H,2-3,10-15H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyOPHAPZIKCGUXLJ-GOSISDBHSA-N
XLogP4.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (CID 130253300) is 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is OPHAPZIKCGUXLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-30-21-8-9-22(25)23(16-21)26-13-10-20(11-14-26)31-19-6-4-17(5-7-19)27-12-2-3-18(27)15-24(28)29/h4-9,16,18,20H,2-3,10-15H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 428.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130253300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).